FMO DATABASE

FMODB ID: KGJN3

Calculation Name: 1QWX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QWX

Chain ID: B

ChEMBL ID:

UniProt ID: Q7A189

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-914680.935242
FMO2-HF: Nuclear repulsion	869586.637231
FMO2-HF: Total energy	-45094.298012
FMO2-MP2: Total energy	-45225.50451

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.62	-0.196	0.151	-1.811	-1.765	0.001

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	GLN	0	-0.028	-0.007	3.051	-2.934	0.332	0.152	-1.795	-1.624	0.001
4	B	4	LEU	0	0.018	0.002	5.776	0.222	0.222	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.003	0.006	7.700	0.115	0.115	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.013	-0.016	9.708	0.011	0.011	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.006	-0.004	13.561	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.031	-0.027	16.915	0.003	0.003	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.017	0.006	19.531	0.019	0.019	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.024	0.018	22.911	0.013	0.013	0.000	0.000	0.000	0.000
11	B	11	TYR	0	0.014	-0.014	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.787	-0.879	29.105	-0.108	-0.108	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.027	-0.007	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.060	-0.036	32.104	0.004	0.004	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.888	0.946	35.107	0.102	0.102	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.027	0.014	31.145	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.007	-0.007	35.683	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	HIS	0	0.062	0.013	35.477	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.008	-0.006	34.710	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.838	-0.923	33.394	-0.153	-0.153	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.020	-0.013	30.939	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.072	-0.036	29.792	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	23	ASN	0	0.068	0.025	29.360	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.014	-0.001	25.767	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.031	-0.028	25.291	-0.030	-0.030	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.057	-0.003	24.659	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	27	PHE	0	0.012	-0.008	21.843	-0.023	-0.023	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.044	0.017	20.294	-0.051	-0.051	0.000	0.000	0.000	0.000
29	B	29	GLY	0	-0.007	-0.013	17.566	0.021	0.021	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.031	-0.009	12.252	-0.107	-0.107	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.059	0.035	13.558	0.038	0.038	0.000	0.000	0.000	0.000
32	B	32	SER	0	-0.042	-0.018	9.464	-0.195	-0.195	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.047	0.015	10.809	0.085	0.085	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.060	0.013	9.681	-0.465	-0.465	0.000	0.000	0.000	0.000
35	B	35	GLN	0	-0.016	-0.011	9.260	-0.296	-0.296	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.015	-0.007	10.947	-0.035	-0.035	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.021	0.013	4.190	-0.255	-0.097	-0.001	-0.016	-0.141	0.000
38	B	38	LYS	1	0.906	0.970	6.741	0.603	0.603	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.035	-0.031	8.182	0.283	0.283	0.000	0.000	0.000	0.000
40	B	40	ILE	0	0.003	-0.005	9.775	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	41	CYS	0	-0.023	-0.010	11.984	0.091	0.091	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.001	0.007	13.736	0.033	0.033	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.990	0.976	14.843	0.382	0.382	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.871	0.950	19.367	0.185	0.185	0.000	0.000	0.000	0.000
45	B	45	GLY	0	-0.001	0.003	21.837	0.009	0.009	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.878	-0.956	22.359	-0.125	-0.125	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.853	-0.941	24.557	-0.137	-0.137	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.097	-0.034	24.856	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.052	-0.003	20.215	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	50	HIS	0	0.079	0.046	17.183	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.040	-0.025	14.971	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	52	GLN	0	0.035	0.007	18.119	-0.029	-0.029	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.018	-0.004	18.014	-0.029	-0.029	0.000	0.000	0.000	0.000
54	B	54	HIS	0	0.086	0.048	23.152	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.022	-0.028	26.386	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.050	-0.025	28.225	0.016	0.016	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.032	-0.025	30.242	0.012	0.012	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.033	0.020	30.263	-0.020	-0.020	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.772	-0.873	31.317	-0.183	-0.183	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.029	-0.012	32.489	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	61	ALA	0	-0.028	0.007	34.532	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	HIS	0	-0.060	-0.045	32.868	0.007	0.007	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.013	0.027	29.428	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.842	0.913	27.782	0.216	0.216	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.021	0.000	23.646	0.021	0.021	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.944	0.975	26.447	0.211	0.211	0.000	0.000	0.000	0.000
67	B	67	PHE	0	0.017	0.009	20.592	0.019	0.019	0.000	0.000	0.000	0.000
68	B	68	SER	0	0.022	0.024	24.546	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.009	0.003	21.291	0.015	0.015	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.016	-0.005	23.184	0.013	0.013	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.933	-0.950	21.902	-0.225	-0.225	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.065	-0.052	23.821	0.023	0.023	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.809	-0.875	25.912	-0.189	-0.189	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.826	-0.916	27.953	-0.218	-0.218	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.034	-0.011	22.425	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.030	-0.014	25.488	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.005	-0.002	19.683	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.045	-0.034	23.642	0.038	0.038	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.021	-0.001	19.880	-0.040	-0.040	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.815	-0.911	23.818	-0.297	-0.297	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.014	-0.006	24.119	-0.034	-0.034	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.949	-0.954	23.720	-0.301	-0.301	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.755	-0.873	23.306	-0.282	-0.282	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.020	-0.020	23.477	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.039	-0.019	19.547	-0.037	-0.037	0.000	0.000	0.000	0.000
86	B	86	HIS	1	0.856	0.925	18.871	0.334	0.334	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.054	0.045	18.476	0.040	0.040	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.010	-0.006	19.844	-0.057	-0.057	0.000	0.000	0.000	0.000
89	B	89	MET	0	0.003	0.001	17.092	0.005	0.005	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.080	-0.047	21.017	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.027	-0.020	21.168	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	SER	0	0.030	-0.008	24.136	0.020	0.020	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.046	-0.015	26.840	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.796	0.885	29.362	0.191	0.191	0.000	0.000	0.000	0.000
95	B	95	GLN	0	-0.056	-0.032	32.176	0.021	0.021	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.033	0.036	31.696	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.036	-0.020	32.498	0.008	0.008	0.000	0.000	0.000	0.000
98	B	98	GLY	0	-0.007	-0.007	31.225	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.024	-0.013	27.970	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.015	0.006	23.471	0.003	0.003	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.966	0.973	24.117	0.373	0.373	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.033	0.013	23.077	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.038	0.001	16.541	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.034	0.016	17.991	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.047	-0.021	12.905	-0.162	-0.162	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.898	-0.961	14.499	-0.449	-0.449	0.000	0.000	0.000	0.000
107	B	107	ARG	1	0.792	0.901	14.399	0.261	0.261	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.038	-0.024	9.409	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)